(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid

C10H21N3O4 — CID 167312289

IUPAC(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O4/c1-6(14)8(12)9(15)13-5-3-2-4-7(11)10(16)17/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1
InChIKeyKBBSTKRMTXZXBS-CSMHCCOUSA-N
MW247.29 g/mol
LogP-1.61
Rot. Bonds8

About (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 167312289) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
PubChem CID167312289
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O4/c1-6(14)8(12)9(15)13-5-3-2-4-7(11)10(16)17/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1
InChIKeyKBBSTKRMTXZXBS-CSMHCCOUSA-N
XLogP-1.61
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[(2-amino-3-hydroxybutanoyl)amino]propanoic acid
CID 155095224
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
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
3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
CID 175605843
(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid
CID 87235334
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid (CID 167312289) is (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid?
The InChIKey is KBBSTKRMTXZXBS-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-6(14)8(12)9(15)13-5-3-2-4-7(11)10(16)17/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of -1.61, 8 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,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 167312289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).