(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid

C21H31N3O8 — CID 101245009

IUPAC(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid
SMILESC[C@@]1(NCCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31N3O8/c1-21(18(28)17(27)15(25)12-32-21)23-10-6-5-9-14(20(30)31)24-16(26)11-22-19(29)13-7-3-2-4-8-13/h2-4,7-8,14-15,17-18,23,25,27-28H,5-6,9-12H2,1H3,(H,22,29)(H,24,26)(H,30,31)/t14-,15+,17-,18-,21+/m0/s1
InChIKeyGINYERRTBUMHAI-LRIMZIROSA-N
MW453.49 g/mol
LogP-1.43
Rot. Bonds11

About (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid

(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid (PubChem CID 101245009) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid
PubChem CID101245009
Molecular FormulaC21H31N3O8
Molecular Weight453.49 g/mol
Exact Mass453.21
IUPAC Name(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid
SMILESC[C@@]1(NCCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31N3O8/c1-21(18(28)17(27)15(25)12-32-21)23-10-6-5-9-14(20(30)31)24-16(26)11-22-19(29)13-7-3-2-4-8-13/h2-4,7-8,14-15,17-18,23,25,27-28H,5-6,9-12H2,1H3,(H,22,29)(H,24,26)(H,30,31)/t14-,15+,17-,18-,21+/m0/s1
InChIKeyGINYERRTBUMHAI-LRIMZIROSA-N
XLogP-1.43
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid (CID 101245009) is (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid is C[C@@]1(NCCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)OC[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid?
The InChIKey is GINYERRTBUMHAI-LRIMZIROSA-N. The full InChI is InChI=1S/C21H31N3O8/c1-21(18(28)17(27)15(25)12-32-21)23-10-6-5-9-14(20(30)31)24-16(26)11-22-19(29)13-7-3-2-4-8-13/h2-4,7-8,14-15,17-18,23,25,27-28H,5-6,9-12H2,1H3,(H,22,29)(H,24,26)(H,30,31)/t14-,15+,17-,18-,21+/m0/s1.
What are the key properties of (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid?
(2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid has a molecular weight of 453.49 g/mol, XLogP of -1.43, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzamidoacetyl)amino]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-methyloxan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 101245009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).