(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid

C21H40N6O14 — CID 118437269

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO)CC(=O)O
InChIInChI=1S/C15H26N2O12.C6H14N4O2/c18-7-9(19)15(28)10(20)8-29-14(27)6-17(5-13(25)26)2-1-16(3-11(21)22)4-12(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h9-10,15,18-20,28H,1-8H2,(H,21,22)(H,23,24)(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t9-,10+,15+;4-/m10/s1
InChIKeyVEUGINMVPDYSSP-VBJVYVNLSA-N
MW600.58 g/mol
LogP-6.09
Rot. Bonds21

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 118437269) has the molecular formula C21H40N6O14 and a molecular weight of 600.58 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid
PubChem CID118437269
Molecular FormulaC21H40N6O14
Molecular Weight600.58 g/mol
Exact Mass600.26
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO)CC(=O)O
InChIInChI=1S/C15H26N2O12.C6H14N4O2/c18-7-9(19)15(28)10(20)8-29-14(27)6-17(5-13(25)26)2-1-16(3-11(21)22)4-12(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h9-10,15,18-20,28H,1-8H2,(H,21,22)(H,23,24)(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t9-,10+,15+;4-/m10/s1
InChIKeyVEUGINMVPDYSSP-VBJVYVNLSA-N
XLogP-6.09
TPSA353.32 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 5-6.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 78121986
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid (CID 118437269) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid is NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO)CC(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is VEUGINMVPDYSSP-VBJVYVNLSA-N. The full InChI is InChI=1S/C15H26N2O12.C6H14N4O2/c18-7-9(19)15(28)10(20)8-29-14(27)6-17(5-13(25)26)2-1-16(3-11(21)22)4-12(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h9-10,15,18-20,28H,1-8H2,(H,21,22)(H,23,24)(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t9-,10+,15+;4-/m10/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 600.58 g/mol, XLogP of -6.09, 21 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 118437269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).