(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C15H17N3O3 — CID 65465990

IUPAC(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c16-15(5-6-15)14(21)18-12(13(19)20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7,16H2,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyNXIACPRJMABDTI-LBPRGKRZSA-N
MW287.32 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 65465990) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID65465990
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c16-15(5-6-15)14(21)18-12(13(19)20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7,16H2,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyNXIACPRJMABDTI-LBPRGKRZSA-N
XLogP0.77
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
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
N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide
CID 10984260
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
(2S)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918961
(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918963
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174607016
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 65465990) is (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NXIACPRJMABDTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-15(5-6-15)14(21)18-12(13(19)20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7,16H2,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 65465990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).