(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid

C13H26N4O8P2 — CID 87494090

IUPAC(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
SMILESC=CC(N(C(C=C)P(=O)(O)O)[C@@](C)(CCCN=C(N)N)C(=O)O)P(=O)(O)O
InChIInChI=1S/C13H26N4O8P2/c1-4-9(26(20,21)22)17(10(5-2)27(23,24)25)13(3,11(18)19)7-6-8-16-12(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,18,19)(H4,14,15,16)(H2,20,21,22)(H2,23,24,25)/t9?,10?,13-/m0/s1
InChIKeyVRIXVSRZTJKZRW-ZPPKWKGLSA-N
MW428.32 g/mol
LogP-0.44
Rot. Bonds12

About (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid

(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid (PubChem CID 87494090) has the molecular formula C13H26N4O8P2 and a molecular weight of 428.32 g/mol. Its IUPAC name is (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
PubChem CID87494090
Molecular FormulaC13H26N4O8P2
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
SMILESC=CC(N(C(C=C)P(=O)(O)O)[C@@](C)(CCCN=C(N)N)C(=O)O)P(=O)(O)O
InChIInChI=1S/C13H26N4O8P2/c1-4-9(26(20,21)22)17(10(5-2)27(23,24)25)13(3,11(18)19)7-6-8-16-12(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,18,19)(H4,14,15,16)(H2,20,21,22)(H2,23,24,25)/t9?,10?,13-/m0/s1
InChIKeyVRIXVSRZTJKZRW-ZPPKWKGLSA-N
XLogP-0.44
TPSA220.00 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanoic acid
CID 87477675
(2R)-5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxypentanoic acid
CID 87501515
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
CID 172565564
(2R)-2-amino-2-[carboxymethyl(methyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57324197
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
CID 149437110
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
CID 87490662
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
2-(diaminomethylideneamino)ethoxy-methylphosphinic acid
CID 3327890
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,2-dimethylpropanamide
CID 89004311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid (CID 87494090) is (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid is C=CC(N(C(C=C)P(=O)(O)O)[C@@](C)(CCCN=C(N)N)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid?
The InChIKey is VRIXVSRZTJKZRW-ZPPKWKGLSA-N. The full InChI is InChI=1S/C13H26N4O8P2/c1-4-9(26(20,21)22)17(10(5-2)27(23,24)25)13(3,11(18)19)7-6-8-16-12(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,18,19)(H4,14,15,16)(H2,20,21,22)(H2,23,24,25)/t9?,10?,13-/m0/s1.
What are the key properties of (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid?
(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid has a molecular weight of 428.32 g/mol, XLogP of -0.44, 12 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid is sourced from PubChem (CID 87494090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).