benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate

C24H29N3O3 — CID 174582730

IUPACbenzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O3/c1-3-16(2)22(24(29)30-15-17-9-5-4-6-10-17)27-23(28)20(25)13-18-14-26-21-12-8-7-11-19(18)21/h4-12,14,16,20,22,26H,3,13,15,25H2,1-2H3,(H,27,28)
InChIKeyBBSGVOFUMTXJHA-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.31
Rot. Bonds9

About benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate

benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate (PubChem CID 174582730) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
PubChem CID174582730
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namebenzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O3/c1-3-16(2)22(24(29)30-15-17-9-5-4-6-10-17)27-23(28)20(25)13-18-14-26-21-12-8-7-11-19(18)21/h4-12,14,16,20,22,26H,3,13,15,25H2,1-2H3,(H,27,28)
InChIKeyBBSGVOFUMTXJHA-UHFFFAOYSA-N
XLogP3.31
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 145458513
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19948290
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19942321
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19949801
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 19949190
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19945849

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate (CID 174582730) is benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate?
The InChIKey is BBSGVOFUMTXJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-16(2)22(24(29)30-15-17-9-5-4-6-10-17)27-23(28)20(25)13-18-14-26-21-12-8-7-11-19(18)21/h4-12,14,16,20,22,26H,3,13,15,25H2,1-2H3,(H,27,28).
What are the key properties of benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate?
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate has a molecular weight of 407.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 174582730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).