methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate

C8H16N2O4 — CID 87499575

IUPACmethyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)OC(C)C
InChIInChI=1S/C8H16N2O4/c1-5(2)14-8(12)10-6(4-9)7(11)13-3/h5-6H,4,9H2,1-3H3,(H,10,12)/t6-/m0/s1
InChIKeyPDTQGZBMEZVLRF-LURJTMIESA-N
MW204.23 g/mol
LogP-0.38
Rot. Bonds4

About methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate

methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate (PubChem CID 87499575) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
PubChem CID87499575
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Namemethyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)OC(C)C
InChIInChI=1S/C8H16N2O4/c1-5(2)14-8(12)10-6(4-9)7(11)13-3/h5-6H,4,9H2,1-3H3,(H,10,12)/t6-/m0/s1
InChIKeyPDTQGZBMEZVLRF-LURJTMIESA-N
XLogP-0.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
propan-2-yl N-(4-aminobutan-2-yl)carbamate
CID 62094213
methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate
CID 10491407
ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
propan-2-yl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 116657976
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
CID 150398579
propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
CID 90381122
propan-2-yl (2S)-3-amino-2-methylpropanoate
CID 94542950
propan-2-yl N-[1-(methoxycarbonylamino)-5-methyl-3-oxohexan-2-yl]carbamate
CID 58472992
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate (CID 87499575) is methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate is COC(=O)[C@H](CN)NC(=O)OC(C)C.
What is the InChIKey of methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate?
The InChIKey is PDTQGZBMEZVLRF-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O4/c1-5(2)14-8(12)10-6(4-9)7(11)13-3/h5-6H,4,9H2,1-3H3,(H,10,12)/t6-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate?
methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate has a molecular weight of 204.23 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate is sourced from PubChem (CID 87499575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).