(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid

C16H26N2O5 — CID 18634390

IUPAC(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid
SMILESCCC[C@H](N[C@H]1CCC2CCC[C@H]2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-2-4-12(16(22)23)17-11-8-7-10-5-3-6-13(10)18(15(11)21)9-14(19)20/h10-13,17H,2-9H2,1H3,(H,19,20)(H,22,23)/t10?,11-,12-,13+/m0/s1
InChIKeyDQTUVAYNMZEPTG-FOIKRFTLSA-N
MW326.39 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid

(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid (PubChem CID 18634390) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid
PubChem CID18634390
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid
SMILESCCC[C@H](N[C@H]1CCC2CCC[C@H]2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-2-4-12(16(22)23)17-11-8-7-10-5-3-6-13(10)18(15(11)21)9-14(19)20/h10-13,17H,2-9H2,1H3,(H,19,20)(H,22,23)/t10?,11-,12-,13+/m0/s1
InChIKeyDQTUVAYNMZEPTG-FOIKRFTLSA-N
XLogP1.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid
CID 67865969
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
ethyl (2S)-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoate
CID 67866234
(2S)-2-[(2-oxocyclopentyl)amino]pentanoic acid
CID 175738929
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]hexanoic acid
CID 106257611
(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 124670441
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
CID 65055562
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
2-[(1-methyl-6-oxopiperidin-3-yl)amino]pentanoic acid
CID 83042057
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 65054889
2-[(1-cyclopropylpyrrolidin-3-yl)amino]pentanoic acid
CID 65055653
1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23555016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid (CID 18634390) is (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid is CCC[C@H](N[C@H]1CCC2CCC[C@H]2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid?
The InChIKey is DQTUVAYNMZEPTG-FOIKRFTLSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-2-4-12(16(22)23)17-11-8-7-10-5-3-6-13(10)18(15(11)21)9-14(19)20/h10-13,17H,2-9H2,1H3,(H,19,20)(H,22,23)/t10?,11-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid?
(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid has a molecular weight of 326.39 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid is sourced from PubChem (CID 18634390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).