(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

C19H25N3O4 — CID 99936285

IUPAC(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)20-13-8-9-22(11-13)16(17(23)24)15-10-12-6-4-5-7-14(12)21-15/h4-7,10,13,16,21H,8-9,11H2,1-3H3,(H,20,25)(H,23,24)/t13-,16+/m0/s1
InChIKeyZAVFIAZABDJRIZ-XJKSGUPXSA-N
MW359.43 g/mol
LogP2.89
Rot. Bonds4

About (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid

(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (PubChem CID 99936285) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
PubChem CID99936285
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)20-13-8-9-22(11-13)16(17(23)24)15-10-12-6-4-5-7-14(12)21-15/h4-7,10,13,16,21H,8-9,11H2,1-3H3,(H,20,25)(H,23,24)/t13-,16+/m0/s1
InChIKeyZAVFIAZABDJRIZ-XJKSGUPXSA-N
XLogP2.89
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid
CID 129460790
(2S)-2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 86309547
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid (CID 99936285) is (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)C1.
What is the InChIKey of (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
The InChIKey is ZAVFIAZABDJRIZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)20-13-8-9-22(11-13)16(17(23)24)15-10-12-6-4-5-7-14(12)21-15/h4-7,10,13,16,21H,8-9,11H2,1-3H3,(H,20,25)(H,23,24)/t13-,16+/m0/s1.
What are the key properties of (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid?
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 99936285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).