(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid

C20H31N3O5S2 — CID 54539214

IUPAC(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid
SMILESNCCCCCCC[C@H](N[C@@H]1CN(CC(=O)O)C(=O)[C@@H](c2cccs2)CS1)C(=O)O
InChIInChI=1S/C20H31N3O5S2/c21-9-5-3-1-2-4-7-15(20(27)28)22-17-11-23(12-18(24)25)19(26)14(13-30-17)16-8-6-10-29-16/h6,8,10,14-15,17,22H,1-5,7,9,11-13,21H2,(H,24,25)(H,27,28)/t14-,15+,17+/m1/s1
InChIKeyZBYAKZBDEQWAJH-VYDXJSESSA-N
MW457.62 g/mol
LogP2.16
Rot. Bonds13

About (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid

(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid (PubChem CID 54539214) has the molecular formula C20H31N3O5S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid.

Molecular Properties

Compound Name(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid
PubChem CID54539214
Molecular FormulaC20H31N3O5S2
Molecular Weight457.62 g/mol
Exact Mass457.17
IUPAC Name(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid
SMILESNCCCCCCC[C@H](N[C@@H]1CN(CC(=O)O)C(=O)[C@@H](c2cccs2)CS1)C(=O)O
InChIInChI=1S/C20H31N3O5S2/c21-9-5-3-1-2-4-7-15(20(27)28)22-17-11-23(12-18(24)25)19(26)14(13-30-17)16-8-6-10-29-16/h6,8,10,14-15,17,22H,1-5,7,9,11-13,21H2,(H,24,25)(H,27,28)/t14-,15+,17+/m1/s1
InChIKeyZBYAKZBDEQWAJH-VYDXJSESSA-N
XLogP2.16
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825342
(2S)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825346
9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
CID 14301786
(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 143094631
5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
CID 54091582
2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70430411
2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 67935766
ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
CID 70409110
ethyl (2S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoate
CID 70410490
ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
CID 14234580

Frequently Asked Questions

What is the IUPAC name of (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid?
The IUPAC name of (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid (CID 54539214) is (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid.
What is the SMILES notation for (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid?
The canonical SMILES for (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid is NCCCCCCC[C@H](N[C@@H]1CN(CC(=O)O)C(=O)[C@@H](c2cccs2)CS1)C(=O)O.
What is the InChIKey of (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid?
The InChIKey is ZBYAKZBDEQWAJH-VYDXJSESSA-N. The full InChI is InChI=1S/C20H31N3O5S2/c21-9-5-3-1-2-4-7-15(20(27)28)22-17-11-23(12-18(24)25)19(26)14(13-30-17)16-8-6-10-29-16/h6,8,10,14-15,17,22H,1-5,7,9,11-13,21H2,(H,24,25)(H,27,28)/t14-,15+,17+/m1/s1.
What are the key properties of (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid?
(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid has a molecular weight of 457.62 g/mol, XLogP of 2.16, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid is sourced from PubChem (CID 54539214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).