(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride

C18H22ClN3O4 — CID 139676310

IUPAC(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1noc2c1CCc1ccccc1-2)C(=O)O
InChIInChI=1S/C18H21N3O4.ClH/c19-10-4-3-7-14(18(23)24)20-17(22)15-13-9-8-11-5-1-2-6-12(11)16(13)25-21-15;/h1-2,5-6,14H,3-4,7-10,19H2,(H,20,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyFEJQRKAIUIMHAI-UQKRIMTDSA-N
MW379.84 g/mol
LogP2.17
Rot. Bonds7

About (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride

(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride (PubChem CID 139676310) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
PubChem CID139676310
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1noc2c1CCc1ccccc1-2)C(=O)O
InChIInChI=1S/C18H21N3O4.ClH/c19-10-4-3-7-14(18(23)24)20-17(22)15-13-9-8-11-5-1-2-6-12(11)16(13)25-21-15;/h1-2,5-6,14H,3-4,7-10,19H2,(H,20,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyFEJQRKAIUIMHAI-UQKRIMTDSA-N
XLogP2.17
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 139676323
(2S)-6-amino-2-(benzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
CID 139676277
N-propyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 5309634
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
N-(1-phenylethyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943667
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride (CID 139676310) is (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride is Cl.NCCCC[C@H](NC(=O)c1noc2c1CCc1ccccc1-2)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride?
The InChIKey is FEJQRKAIUIMHAI-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H21N3O4.ClH/c19-10-4-3-7-14(18(23)24)20-17(22)15-13-9-8-11-5-1-2-6-12(11)16(13)25-21-15;/h1-2,5-6,14H,3-4,7-10,19H2,(H,20,22)(H,23,24);1H/t14-;/m0./s1.
What are the key properties of (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride?
(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride has a molecular weight of 379.84 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 139676310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).