butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C19H30N2O3 — CID 70548380

IUPACbutyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H30N2O3/c1-4-5-11-24-19(23)17(12-14(2)3)21-18(22)16(20)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,20H2,1-3H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyOSFXXOWZOMGGHV-IRXDYDNUSA-N
MW334.46 g/mol
LogP2.43
Rot. Bonds10

About butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 70548380) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID70548380
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namebutyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H30N2O3/c1-4-5-11-24-19(23)17(12-14(2)3)21-18(22)16(20)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,20H2,1-3H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyOSFXXOWZOMGGHV-IRXDYDNUSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
CID 24798758
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
CID 134870183

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 70548380) is butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is CCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is OSFXXOWZOMGGHV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-5-11-24-19(23)17(12-14(2)3)21-18(22)16(20)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,20H2,1-3H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 334.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70548380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).