benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

C14H16N2O3 — CID 102036636

IUPACbenzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(15-3)13(17)16-11(2)14(18)19-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySWIACYJLXGPPET-QWRGUYRKSA-N
MW260.29 g/mol
LogP1.54
Rot. Bonds5

About benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (PubChem CID 102036636) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
PubChem CID102036636
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebenzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(15-3)13(17)16-11(2)14(18)19-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySWIACYJLXGPPET-QWRGUYRKSA-N
XLogP1.54
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
CID 141463204
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (CID 102036636) is benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is [C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The InChIKey is SWIACYJLXGPPET-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(15-3)13(17)16-11(2)14(18)19-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is sourced from PubChem (CID 102036636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).