(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C19H27N3O6 — CID 90419450

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-11(2)15(22-19(27)28-4)17(24)21-14(10-13-8-6-5-7-9-13)16(23)20-12(3)18(25)26/h5-9,11-12,14-15H,10H2,1-4H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyINZZWPLKPKYLPL-QEJZJMRPSA-N
MW393.44 g/mol
LogP0.68
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 90419450) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID90419450
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-11(2)15(22-19(27)28-4)17(24)21-14(10-13-8-6-5-7-9-13)16(23)20-12(3)18(25)26/h5-9,11-12,14-15H,10H2,1-4H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyINZZWPLKPKYLPL-QEJZJMRPSA-N
XLogP0.68
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 163789149
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134827096
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 90419450) is (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is INZZWPLKPKYLPL-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-11(2)15(22-19(27)28-4)17(24)21-14(10-13-8-6-5-7-9-13)16(23)20-12(3)18(25)26/h5-9,11-12,14-15H,10H2,1-4H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 393.44 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90419450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).