(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid

C20H28N2O6 — CID 23241893

IUPAC(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)21-15-11-7-10-14(15)16(17(23)24)22-18(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,16-/m0/s1
InChIKeyILDYYKKNXVGSEL-JYJNAYRXSA-N
MW392.45 g/mol
LogP3.06
Rot. Bonds6

About (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid

(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 23241893) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID23241893
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)21-15-11-7-10-14(15)16(17(23)24)22-18(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,16-/m0/s1
InChIKeyILDYYKKNXVGSEL-JYJNAYRXSA-N
XLogP3.06
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
ethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-2-yl]acetate
CID 10907124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid (CID 23241893) is (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is ILDYYKKNXVGSEL-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)21-15-11-7-10-14(15)16(17(23)24)22-18(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid?
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 392.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 23241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).