cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid

C13H22N2O3 — CID 5275679

IUPACcis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-7(2)4-10(14)12(16)15-11-6-8(3)5-9(11)13(17)18/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyJZQZGFCAVYGWID-VWYCJHECSA-N
MW254.33 g/mol
LogP0.90
Rot. Bonds5

About cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid (PubChem CID 5275679) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid
PubChem CID5275679
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-7(2)4-10(14)12(16)15-11-6-8(3)5-9(11)13(17)18/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyJZQZGFCAVYGWID-VWYCJHECSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-tert-Butoxycarbonylamino-4-methylene-cyclopentanecarboxylic acid
CID 5275680
(1R,2S)-2-(ethylamino)-4-methylene-cyclopentanecarboxylic acid
CID 5275681
cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid;hydrochloride
CID 45262143
(2R)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 45262204
(2S)-2-[[(1R,2S)-2-amino-4-methylene-cyclopentanecarbonyl]amino]-4-methyl-pentanoic acid
CID 5275678
(2R)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 44358001
2-(Carboxyamino)-4-methylidenecyclopentane-1-carboxylic acid
CID 19754988
(1RS,2RS)-2-tert-Butoxycarbonylamino-4-methylene-cyclopentanecarboxylic acid
CID 53403819
cis-(1R,2S)-2-formamido-4-methylidenecyclopentane-1-carboxylic acid
CID 53959704
2-Formamido-4-methylidenecyclopentane-1-carboxylic acid
CID 57195493
trans-(1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 57590238
(3R,4S)-4-methyl-3-(pent-4-enoylamino)hexanoic acid
CID 57874065

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid (CID 5275679) is cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid is C=C1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid?
The InChIKey is JZQZGFCAVYGWID-VWYCJHECSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7(2)4-10(14)12(16)15-11-6-8(3)5-9(11)13(17)18/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 5275679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).