N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide

C17H23N3O2 — CID 129132728

IUPACN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C17H23N3O2/c1-11(2)7-8-16(21)20-15(17(18)22)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11,15,19H,7-9H2,1-2H3,(H2,18,22)(H,20,21)/t15-/m0/s1
InChIKeyKLKSJDLLJGUIAA-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.12
Rot. Bonds7

About N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 129132728) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID129132728
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C17H23N3O2/c1-11(2)7-8-16(21)20-15(17(18)22)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11,15,19H,7-9H2,1-2H3,(H2,18,22)(H,20,21)/t15-/m0/s1
InChIKeyKLKSJDLLJGUIAA-HNNXBMFYSA-N
XLogP2.12
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide
CID 90811184
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
CID 141211559
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 129132728) is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is KLKSJDLLJGUIAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)7-8-16(21)20-15(17(18)22)9-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11,15,19H,7-9H2,1-2H3,(H2,18,22)(H,20,21)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 301.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 129132728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).