(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C14H28N4O4 — CID 10041460

IUPAC(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-3-9(2)12(14(21)22)18-11(19)8-17-13(20)10(16)6-4-5-7-15/h9-10,12H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,12-/m0/s1
InChIKeyDTUZCYRNEJDKSR-NHCYSSNCSA-N
MW316.40 g/mol
LogP-0.83
Rot. Bonds11

About (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 10041460) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID10041460
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-3-9(2)12(14(21)22)18-11(19)8-17-13(20)10(16)6-4-5-7-15/h9-10,12H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,12-/m0/s1
InChIKeyDTUZCYRNEJDKSR-NHCYSSNCSA-N
XLogP-0.83
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18305270
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18305342
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18305235
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18741653
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18243485
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid
CID 18302481
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18480508

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 10041460) is (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is DTUZCYRNEJDKSR-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-3-9(2)12(14(21)22)18-11(19)8-17-13(20)10(16)6-4-5-7-15/h9-10,12H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 316.40 g/mol, XLogP of -0.83, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10041460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).