3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid

C12H22N4O6 — CID 175605843

IUPAC3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
SMILESNC(CC(=O)O)C(=O)C(N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H22N4O6/c13-6(12(21)22)3-1-2-4-16-11(20)9(15)10(19)7(14)5-8(17)18/h6-7,9H,1-5,13-15H2,(H,16,20)(H,17,18)(H,21,22)/t6-,7?,9?/m0/s1
InChIKeyKPWKEOLDZMBSSD-PTNSZRNDSA-N
MW318.33 g/mol
LogP-2.62
Rot. Bonds11

About 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid

3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid (PubChem CID 175605843) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
PubChem CID175605843
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
SMILESNC(CC(=O)O)C(=O)C(N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H22N4O6/c13-6(12(21)22)3-1-2-4-16-11(20)9(15)10(19)7(14)5-8(17)18/h6-7,9H,1-5,13-15H2,(H,16,20)(H,17,18)(H,21,22)/t6-,7?,9?/m0/s1
InChIKeyKPWKEOLDZMBSSD-PTNSZRNDSA-N
XLogP-2.62
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid with MolForge

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Related Compounds

(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
CID 134355075
(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid
CID 87235334
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid?
The IUPAC name of 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid (CID 175605843) is 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid.
What is the SMILES notation for 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid?
The canonical SMILES for 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid is NC(CC(=O)O)C(=O)C(N)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid?
The InChIKey is KPWKEOLDZMBSSD-PTNSZRNDSA-N. The full InChI is InChI=1S/C12H22N4O6/c13-6(12(21)22)3-1-2-4-16-11(20)9(15)10(19)7(14)5-8(17)18/h6-7,9H,1-5,13-15H2,(H,16,20)(H,17,18)(H,21,22)/t6-,7?,9?/m0/s1.
What are the key properties of 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid?
3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid has a molecular weight of 318.33 g/mol, XLogP of -2.62, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid is sourced from PubChem (CID 175605843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).