(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid

C15H20N2O5 — CID 126611502

IUPAC(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-13(14(19)20)3-1-2-8-17-15(21)22-10-12-6-4-11(9-18)5-7-12/h4-7,9,13H,1-3,8,10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyLSZKMKAKQNAXRY-ZDUSSCGKSA-N
MW308.33 g/mol
LogP1.31
Rot. Bonds9

About (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid

(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 126611502) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
PubChem CID126611502
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-13(14(19)20)3-1-2-8-17-15(21)22-10-12-6-4-11(9-18)5-7-12/h4-7,9,13H,1-3,8,10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyLSZKMKAKQNAXRY-ZDUSSCGKSA-N
XLogP1.31
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
CID 122607486
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid (CID 126611502) is (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid is N[C@@H](CCCCNC(=O)OCc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is LSZKMKAKQNAXRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O5/c16-13(14(19)20)3-1-2-8-17-15(21)22-10-12-6-4-11(9-18)5-7-12/h4-7,9,13H,1-3,8,10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 126611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).