(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid

C16H27N3O6 — CID 14136489

IUPAC(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid
SMILESC=CC[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H27N3O6/c1-4-6-11(14(21)19-13(9(2)3)16(24)25)18-12(20)8-5-7-10(17)15(22)23/h4,9-11,13H,1,5-8,17H2,2-3H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,11-,13+/m0/s1
InChIKeyGVNJYICABCHJLH-GMXVVIOVSA-N
MW357.41 g/mol
LogP-0.15
Rot. Bonds12

About (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid (PubChem CID 14136489) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid
PubChem CID14136489
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid
SMILESC=CC[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H27N3O6/c1-4-6-11(14(21)19-13(9(2)3)16(24)25)18-12(20)8-5-7-10(17)15(22)23/h4,9-11,13H,1,5-8,17H2,2-3H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,11-,13+/m0/s1
InChIKeyGVNJYICABCHJLH-GMXVVIOVSA-N
XLogP-0.15
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid (CID 14136489) is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid is C=CC[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is GVNJYICABCHJLH-GMXVVIOVSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-4-6-11(14(21)19-13(9(2)3)16(24)25)18-12(20)8-5-7-10(17)15(22)23/h4,9-11,13H,1,5-8,17H2,2-3H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,11-,13+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 357.41 g/mol, XLogP of -0.15, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopent-4-en-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 14136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).