methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate

C22H31N3O8 — CID 11798387

IUPACmethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C22H31N3O8/c1-13(2)11-16(24-22(30)33-12-15-9-7-6-8-10-15)18(26)25-17(21(29)32-5)19(27)23-14(3)20(28)31-4/h6-10,13-14,16-17H,11-12H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)/t14-,16-,17?/m0/s1
InChIKeyDYHSOLMEZIHSEP-CCWDIYBNSA-N
MW465.50 g/mol
LogP0.66
Rot. Bonds11

About methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate

methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate (PubChem CID 11798387) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
PubChem CID11798387
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Namemethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C22H31N3O8/c1-13(2)11-16(24-22(30)33-12-15-9-7-6-8-10-15)18(26)25-17(21(29)32-5)19(27)23-14(3)20(28)31-4/h6-10,13-14,16-17H,11-12H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)/t14-,16-,17?/m0/s1
InChIKeyDYHSOLMEZIHSEP-CCWDIYBNSA-N
XLogP0.66
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 10603916
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate (CID 11798387) is methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate is COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate?
The InChIKey is DYHSOLMEZIHSEP-CCWDIYBNSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-13(2)11-16(24-22(30)33-12-15-9-7-6-8-10-15)18(26)25-17(21(29)32-5)19(27)23-14(3)20(28)31-4/h6-10,13-14,16-17H,11-12H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)/t14-,16-,17?/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate?
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate has a molecular weight of 465.50 g/mol, XLogP of 0.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate is sourced from PubChem (CID 11798387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).