(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid

C20H30N2O5 — CID 54566343

IUPAC(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid
SMILESCCCC(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-8-16(19(24)21-17(20(25)26)11-14(2)3)12-18(23)22-27-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16?,17-/m0/s1
InChIKeyZUCALAMVFLUSFC-DJNXLDHESA-N
MW378.47 g/mol
LogP2.66
Rot. Bonds12

About (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid

(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid (PubChem CID 54566343) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid
PubChem CID54566343
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid
SMILESCCCC(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-8-16(19(24)21-17(20(25)26)11-14(2)3)12-18(23)22-27-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16?,17-/m0/s1
InChIKeyZUCALAMVFLUSFC-DJNXLDHESA-N
XLogP2.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
2-(carbamoylamino)-4-methyl-N-phenylmethoxypentanamide
CID 60668454
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
3-methyl-N-phenylmethoxypentanamide
CID 114875336
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 57039338
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid (CID 54566343) is (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid is CCCC(CC(=O)NOCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid?
The InChIKey is ZUCALAMVFLUSFC-DJNXLDHESA-N. The full InChI is InChI=1S/C20H30N2O5/c1-4-8-16(19(24)21-17(20(25)26)11-14(2)3)12-18(23)22-27-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16?,17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid?
(2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoylamino]pentanoic acid is sourced from PubChem (CID 54566343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).