(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid

C15H17N3O3 — CID 61187372

IUPAC(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c19-14(20)13(18-15(21)17-10-5-6-10)7-9-8-16-12-4-2-1-3-11(9)12/h1-4,8,10,13,16H,5-7H2,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyYBUNOTNZQRIYQK-ZDUSSCGKSA-N
MW287.32 g/mol
LogP1.63
Rot. Bonds5

About (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 61187372) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID61187372
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c19-14(20)13(18-15(21)17-10-5-6-10)7-9-8-16-12-4-2-1-3-11(9)12/h1-4,8,10,13,16H,5-7H2,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyYBUNOTNZQRIYQK-ZDUSSCGKSA-N
XLogP1.63
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 61187372) is (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(NC1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YBUNOTNZQRIYQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14(20)13(18-15(21)17-10-5-6-10)7-9-8-16-12-4-2-1-3-11(9)12/h1-4,8,10,13,16H,5-7H2,(H,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 61187372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).