(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

C20H29N3O5 — CID 169108952

IUPAC(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCc1cc(C[C@H](C(=O)O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(NC(N)=O)c1
InChIInChI=1S/C20H29N3O5/c1-12-7-13(9-15(8-12)22-18(21)26)10-16(17(24)25)14-5-6-23(11-14)19(27)28-20(2,3)4/h7-9,14,16H,5-6,10-11H2,1-4H3,(H,24,25)(H3,21,22,26)/t14-,16-/m0/s1
InChIKeyGCDRBTNAIPFOEP-HOCLYGCPSA-N
MW391.47 g/mol
LogP2.99
Rot. Bonds5

About (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 169108952) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
PubChem CID169108952
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCc1cc(C[C@H](C(=O)O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(NC(N)=O)c1
InChIInChI=1S/C20H29N3O5/c1-12-7-13(9-15(8-12)22-18(21)26)10-16(17(24)25)14-5-6-23(11-14)19(27)28-20(2,3)4/h7-9,14,16H,5-6,10-11H2,1-4H3,(H,24,25)(H3,21,22,26)/t14-,16-/m0/s1
InChIKeyGCDRBTNAIPFOEP-HOCLYGCPSA-N
XLogP2.99
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
CID 166105503
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 177035257
tert-butyl (3R)-3-[(2S)-3-[3-(hydroxymethyl)-5-methoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043466
tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012724
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid
CID 166708043
tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108891
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012707
tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 175587375
tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176775108

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (CID 169108952) is (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is Cc1cc(C[C@H](C(=O)O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(NC(N)=O)c1.
What is the InChIKey of (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is GCDRBTNAIPFOEP-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-12-7-13(9-15(8-12)22-18(21)26)10-16(17(24)25)14-5-6-23(11-14)19(27)28-20(2,3)4/h7-9,14,16H,5-6,10-11H2,1-4H3,(H,24,25)(H3,21,22,26)/t14-,16-/m0/s1.
What are the key properties of (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(carbamoylamino)-5-methylphenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 169108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).