(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid

C15H19NO4 — CID 67916313

IUPAC(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
SMILESCC=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-4-10-15(13(17)18,16-14(19)20-2)11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyVNKQGLQQHNFOKV-HNNXBMFYSA-N
MW277.32 g/mol
LogP2.37
Rot. Bonds6

About (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid

(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid (PubChem CID 67916313) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
PubChem CID67916313
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
SMILESCC=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-4-10-15(13(17)18,16-14(19)20-2)11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyVNKQGLQQHNFOKV-HNNXBMFYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
(E,3S)-3-amino-3-benzylhept-5-en-2-one
CID 90145324
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-benzyl-2-(cyclopropylmethylamino)butanoic acid
CID 79008033
(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
CID 87791035
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
CID 67320592
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid?
The IUPAC name of (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid (CID 67916313) is (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid?
The canonical SMILES for (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid is CC=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid?
The InChIKey is VNKQGLQQHNFOKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-4-10-15(13(17)18,16-14(19)20-2)11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid?
(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid is sourced from PubChem (CID 67916313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).