(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C24H38N4O6 — CID 139801988

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H38N4O6/c1-13(2)11-18(21(30)28-20(15(5)6)23(32)33)25-22(31)19(12-29)27-24(34)26-17-10-8-7-9-16(17)14(3)4/h7-10,13-15,18-20,29H,11-12H2,1-6H3,(H,25,31)(H,28,30)(H,32,33)(H2,26,27,34)/t18-,19-,20-/m0/s1
InChIKeyDOILIEYJWOCWJX-UFYCRDLUSA-N
MW478.59 g/mol
LogP2.05
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 139801988) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID139801988
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H38N4O6/c1-13(2)11-18(21(30)28-20(15(5)6)23(32)33)25-22(31)19(12-29)27-24(34)26-17-10-8-7-9-16(17)14(3)4/h7-10,13-15,18-20,29H,11-12H2,1-6H3,(H,25,31)(H,28,30)(H,32,33)(H2,26,27,34)/t18-,19-,20-/m0/s1
InChIKeyDOILIEYJWOCWJX-UFYCRDLUSA-N
XLogP2.05
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 139801956
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18260690
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18297615
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 10168891
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 139801988) is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1C(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is DOILIEYJWOCWJX-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-13(2)11-18(21(30)28-20(15(5)6)23(32)33)25-22(31)19(12-29)27-24(34)26-17-10-8-7-9-16(17)14(3)4/h7-10,13-15,18-20,29H,11-12H2,1-6H3,(H,25,31)(H,28,30)(H,32,33)(H2,26,27,34)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 478.59 g/mol, XLogP of 2.05, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 139801988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).