4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate

C18H25N2O5- — CID 7127595

IUPAC4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)[O-]
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/p-1/t14-/m0/s1
InChIKeyMATKQBMBHKZQDC-AWEZNQCLSA-M
MW349.41 g/mol
LogP0.77
Rot. Bonds8

About 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate (PubChem CID 7127595) has the molecular formula C18H25N2O5- and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
PubChem CID7127595
Molecular FormulaC18H25N2O5-
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)[O-]
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/p-1/t14-/m0/s1
InChIKeyMATKQBMBHKZQDC-AWEZNQCLSA-M
XLogP0.77
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 129148810
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
CID 102351829
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate?
The IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate (CID 7127595) is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate.
What is the SMILES notation for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate?
The canonical SMILES for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)[O-].
What is the InChIKey of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate?
The InChIKey is MATKQBMBHKZQDC-AWEZNQCLSA-M. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/p-1/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate?
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate has a molecular weight of 349.41 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate is sourced from PubChem (CID 7127595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).