2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid

C16H27N5O12 — CID 87175217

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid
SMILESNC(N)=N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H11N3O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-6(8)9-3(5(12)13)1-2-4(10)11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t;3-/m.0/s1
InChIKeyPWBMCPNWEYIPAC-HVDRVSQOSA-N
MW481.42 g/mol
LogP-3.49
Rot. Bonds16

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid (PubChem CID 87175217) has the molecular formula C16H27N5O12 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid
PubChem CID87175217
Molecular FormulaC16H27N5O12
Molecular Weight481.42 g/mol
Exact Mass481.17
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid
SMILESNC(N)=N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H11N3O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-6(8)9-3(5(12)13)1-2-4(10)11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t;3-/m.0/s1
InChIKeyPWBMCPNWEYIPAC-HVDRVSQOSA-N
XLogP-3.49
TPSA294.68 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 5-3.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbamic acid
CID 146494251
(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid
CID 91264901
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
CID 88599589
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097
CID 176507832
CID 176507832
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
CID 131881711
CID 131881711
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
(2S)-2-(methyldiazenyl)pentanedioic acid
CID 141487239

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid (CID 87175217) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid is NC(N)=N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid?
The InChIKey is PWBMCPNWEYIPAC-HVDRVSQOSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H11N3O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-6(8)9-3(5(12)13)1-2-4(10)11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t;3-/m.0/s1.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid has a molecular weight of 481.42 g/mol, XLogP of -3.49, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;(2S)-2-(diaminomethylideneamino)pentanedioic acid is sourced from PubChem (CID 87175217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).