(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C20H30N2O5 — CID 54463511

IUPAC(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22-16(13-15-9-7-6-8-10-15)18(23)21-17(19(24)25)12-14(2)3/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyXDGINTGVUFQLJJ-IRXDYDNUSA-N
MW378.47 g/mol
LogP2.74
Rot. Bonds11

About (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 54463511) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID54463511
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22-16(13-15-9-7-6-8-10-15)18(23)21-17(19(24)25)12-14(2)3/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyXDGINTGVUFQLJJ-IRXDYDNUSA-N
XLogP2.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
(2S)-2-[[(2S)-3-(4-butoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 175929334
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
CID 67335724
CID 67335724
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 54463511) is (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XDGINTGVUFQLJJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22-16(13-15-9-7-6-8-10-15)18(23)21-17(19(24)25)12-14(2)3/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54463511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).