methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate

C21H35N2O5P — CID 22859648

IUPACmethyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCCOP(=O)(CCCCc1ccccc1)N[C@H](C(=O)NCCC(=O)OC)C(C)C
InChIInChI=1S/C21H35N2O5P/c1-5-28-29(26,16-10-9-13-18-11-7-6-8-12-18)23-20(17(2)3)21(25)22-15-14-19(24)27-4/h6-8,11-12,17,20H,5,9-10,13-16H2,1-4H3,(H,22,25)(H,23,26)/t20-,29?/m0/s1
InChIKeyUHWXFYCOPRPLMZ-OORIHMLWSA-N
MW426.49 g/mol
LogP3.53
Rot. Bonds14

About methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate

methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 22859648) has the molecular formula C21H35N2O5P and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate
PubChem CID22859648
Molecular FormulaC21H35N2O5P
Molecular Weight426.49 g/mol
Exact Mass426.23
IUPAC Namemethyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCCOP(=O)(CCCCc1ccccc1)N[C@H](C(=O)NCCC(=O)OC)C(C)C
InChIInChI=1S/C21H35N2O5P/c1-5-28-29(26,16-10-9-13-18-11-7-6-8-12-18)23-20(17(2)3)21(25)22-15-14-19(24)27-4/h6-8,11-12,17,20H,5,9-10,13-16H2,1-4H3,(H,22,25)(H,23,26)/t20-,29?/m0/s1
InChIKeyUHWXFYCOPRPLMZ-OORIHMLWSA-N
XLogP3.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
(2S)-N-(cyclopropylmethyl)-3-methyl-2-(3-phenylpropylamino)butanamide
CID 143406282
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 54260175
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
(2S)-2-[[ethoxy(phenyl)phosphoryl]amino]-3-methylbutanoic acid
CID 71426419
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate (CID 22859648) is methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate is CCOP(=O)(CCCCc1ccccc1)N[C@H](C(=O)NCCC(=O)OC)C(C)C.
What is the InChIKey of methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is UHWXFYCOPRPLMZ-OORIHMLWSA-N. The full InChI is InChI=1S/C21H35N2O5P/c1-5-28-29(26,16-10-9-13-18-11-7-6-8-12-18)23-20(17(2)3)21(25)22-15-14-19(24)27-4/h6-8,11-12,17,20H,5,9-10,13-16H2,1-4H3,(H,22,25)(H,23,26)/t20-,29?/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate?
methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 426.49 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 22859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).