(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid

C18H24N2O5 — CID 20662989

IUPAC(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H24N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h4-7,9-10,12,14-15H,1,8,11H2,2-3H3,(H,19,24)(H,20,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyKYFDAFPDLUKRIO-LOACHALJSA-N
MW348.40 g/mol
LogP2.08
Rot. Bonds9

About (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid

(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid (PubChem CID 20662989) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
PubChem CID20662989
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H24N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h4-7,9-10,12,14-15H,1,8,11H2,2-3H3,(H,19,24)(H,20,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyKYFDAFPDLUKRIO-LOACHALJSA-N
XLogP2.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid (CID 20662989) is (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid is C=CCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid?
The InChIKey is KYFDAFPDLUKRIO-LOACHALJSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h4-7,9-10,12,14-15H,1,8,11H2,2-3H3,(H,19,24)(H,20,21)(H,22,23)/t14?,15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid?
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid is sourced from PubChem (CID 20662989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).