(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid

C18H27N3O3Si — CID 131801123

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
SMILESC[Si](C)(C)CC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H27N3O3Si/c1-25(2,3)9-8-16(18(23)24)21-17(22)14(19)10-12-11-20-15-7-5-4-6-13(12)15/h4-7,11,14,16,20H,8-10,19H2,1-3H3,(H,21,22)(H,23,24)/t14-,16-/m0/s1
InChIKeyVCMLZOZESATWTI-HOCLYGCPSA-N
MW361.52 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid (PubChem CID 131801123) has the molecular formula C18H27N3O3Si and a molecular weight of 361.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
PubChem CID131801123
Molecular FormulaC18H27N3O3Si
Molecular Weight361.52 g/mol
Exact Mass361.18
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
SMILESC[Si](C)(C)CC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H27N3O3Si/c1-25(2,3)9-8-16(18(23)24)21-17(22)14(19)10-12-11-20-15-7-5-4-6-13(12)15/h4-7,11,14,16,20H,8-10,19H2,1-3H3,(H,21,22)(H,23,24)/t14-,16-/m0/s1
InChIKeyVCMLZOZESATWTI-HOCLYGCPSA-N
XLogP2.34
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid
CID 91746296
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18231659
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46851993
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid (CID 131801123) is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid is C[Si](C)(C)CC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid?
The InChIKey is VCMLZOZESATWTI-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27N3O3Si/c1-25(2,3)9-8-16(18(23)24)21-17(22)14(19)10-12-11-20-15-7-5-4-6-13(12)15/h4-7,11,14,16,20H,8-10,19H2,1-3H3,(H,21,22)(H,23,24)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid has a molecular weight of 361.52 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid is sourced from PubChem (CID 131801123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).