butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C12H24N2O4 — CID 166507013

IUPACbutyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOC(=O)[C@H](CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-7-17-10(15)9(8-13)14-11(16)18-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyQMGCVZUZOCLPHN-VIFPVBQESA-N
MW260.33 g/mol
LogP1.18
Rot. Bonds6

About butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166507013) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166507013
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Namebutyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOC(=O)[C@H](CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-7-17-10(15)9(8-13)14-11(16)18-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyQMGCVZUZOCLPHN-VIFPVBQESA-N
XLogP1.18
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.18
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

propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70252791
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
CID 88895904
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 89339422

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166507013) is butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCOC(=O)[C@H](CN)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QMGCVZUZOCLPHN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-7-17-10(15)9(8-13)14-11(16)18-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/m0/s1.
What are the key properties of butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 260.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166507013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).