(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid

C21H29N3O5 — CID 101462815

IUPAC(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
SMILESCN(CCCC(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(28)23(4)11-7-10-18(25)24-13-14(12-16(22)19(26)27)15-8-5-6-9-17(15)24/h5-6,8-9,13,16H,7,10-12,22H2,1-4H3,(H,26,27)/t16-/m0/s1
InChIKeyJVINEDAUDUMEAV-INIZCTEOSA-N
MW403.48 g/mol
LogP2.88
Rot. Bonds7

About (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid (PubChem CID 101462815) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
PubChem CID101462815
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
SMILESCN(CCCC(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(28)23(4)11-7-10-18(25)24-13-14(12-16(22)19(26)27)15-8-5-6-9-17(15)24/h5-6,8-9,13,16H,7,10-12,22H2,1-4H3,(H,26,27)/t16-/m0/s1
InChIKeyJVINEDAUDUMEAV-INIZCTEOSA-N
XLogP2.88
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
CID 56619053
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 162691889
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid (CID 101462815) is (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid is CN(CCCC(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid?
The InChIKey is JVINEDAUDUMEAV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(28)23(4)11-7-10-18(25)24-13-14(12-16(22)19(26)27)15-8-5-6-9-17(15)24/h5-6,8-9,13,16H,7,10-12,22H2,1-4H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 101462815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).