(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid

C18H32N2O4 — CID 170419867

IUPAC(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@@H](NC(C)=O)[C@H]1CC[C@H](C(=O)O)[C@H]1NC(=O)C(C)C
InChIInChI=1S/C18H32N2O4/c1-6-12(7-2)15(19-11(5)21)13-8-9-14(18(23)24)16(13)20-17(22)10(3)4/h10,12-16H,6-9H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+,15-,16+/m1/s1
InChIKeyITSFZKPWWIKVHB-QXSJWSMHSA-N
MW340.46 g/mol
LogP2.18
Rot. Bonds8

About (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid

(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 170419867) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid
PubChem CID170419867
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@@H](NC(C)=O)[C@H]1CC[C@H](C(=O)O)[C@H]1NC(=O)C(C)C
InChIInChI=1S/C18H32N2O4/c1-6-12(7-2)15(19-11(5)21)13-8-9-14(18(23)24)16(13)20-17(22)10(3)4/h10,12-16H,6-9H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+,15-,16+/m1/s1
InChIKeyITSFZKPWWIKVHB-QXSJWSMHSA-N
XLogP2.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
CID 123520214
2-[3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentyl]acetic acid
CID 123254355
3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 70030931
(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid
CID 166676927
(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
2-butan-2-ylcyclobutane-1-carboxylic acid
CID 81008114
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371
(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid
CID 141315790
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-aminoacetic acid
CID 24875852

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid (CID 170419867) is (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid is CCC(CC)[C@@H](NC(C)=O)[C@H]1CC[C@H](C(=O)O)[C@H]1NC(=O)C(C)C.
What is the InChIKey of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ITSFZKPWWIKVHB-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-6-12(7-2)15(19-11(5)21)13-8-9-14(18(23)24)16(13)20-17(22)10(3)4/h10,12-16H,6-9H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+,15-,16+/m1/s1.
What are the key properties of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid?
(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 340.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 170419867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).