ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate

C27H44N2O5 — CID 10766969

IUPACethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22?/m0/s1
InChIKeyKEVSTWADIXQVCS-HMTLIYDFSA-N
MW476.66 g/mol
LogP5.17
Rot. Bonds13

About ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate (PubChem CID 10766969) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate
PubChem CID10766969
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Nameethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22?/m0/s1
InChIKeyKEVSTWADIXQVCS-HMTLIYDFSA-N
XLogP5.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

Ubenimex
CID 72172
Neotame
CID 9810996
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 6992132
N-[(2r,3r)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]-L-Leucine
CID 9995423
Ubenimex hydrochloride
CID 11957481
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
(S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
CID 6603747
Bestatin Methyl Ester
CID 9927170
peptide 30 [PMID: 27019010]
CID 11750118
tert-butyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644904
Beauveriolide I
CID 9913349

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate (CID 10766969) is ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate is CCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate?
The InChIKey is KEVSTWADIXQVCS-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate has a molecular weight of 476.66 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).