butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

C19H28N2O5 — CID 126704441

IUPACbutyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESCCCCOC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N(C)OC
InChIInChI=1S/C19H28N2O5/c1-4-5-13-26-18(23)12-11-16(19(24)21(2)25-3)20-17(22)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyXPUAEWOBYGSNTF-INIZCTEOSA-N
MW364.44 g/mol
LogP1.86
Rot. Bonds11

About butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (PubChem CID 126704441) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
PubChem CID126704441
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namebutyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESCCCCOC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N(C)OC
InChIInChI=1S/C19H28N2O5/c1-4-5-13-26-18(23)12-11-16(19(24)21(2)25-3)20-17(22)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyXPUAEWOBYGSNTF-INIZCTEOSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 123433005
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
CID 176836509

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The IUPAC name of butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (CID 126704441) is butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.
What is the SMILES notation for butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The canonical SMILES for butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is CCCCOC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N(C)OC.
What is the InChIKey of butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The InChIKey is XPUAEWOBYGSNTF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-5-13-26-18(23)12-11-16(19(24)21(2)25-3)20-17(22)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate has a molecular weight of 364.44 g/mol, XLogP of 1.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is sourced from PubChem (CID 126704441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).