propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate

C12H23NO5 — CID 87984973

IUPACpropan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
SMILESCCCCOC(=O)NC(C(=O)OC(C)C)[C@H](C)O
InChIInChI=1S/C12H23NO5/c1-5-6-7-17-12(16)13-10(9(4)14)11(15)18-8(2)3/h8-10,14H,5-7H2,1-4H3,(H,13,16)/t9-,10?/m0/s1
InChIKeySZXJDPNSPZQMFF-RGURZIINSA-N
MW261.32 g/mol
LogP1.21
Rot. Bonds7

About propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate

propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate (PubChem CID 87984973) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
PubChem CID87984973
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namepropan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
SMILESCCCCOC(=O)NC(C(=O)OC(C)C)[C@H](C)O
InChIInChI=1S/C12H23NO5/c1-5-6-7-17-12(16)13-10(9(4)14)11(15)18-8(2)3/h8-10,14H,5-7H2,1-4H3,(H,13,16)/t9-,10?/m0/s1
InChIKeySZXJDPNSPZQMFF-RGURZIINSA-N
XLogP1.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.21
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

(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
butyl N-(1-aminoethyl)carbamate
CID 87930052
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate?
The IUPAC name of propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate (CID 87984973) is propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate is CCCCOC(=O)NC(C(=O)OC(C)C)[C@H](C)O.
What is the InChIKey of propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate?
The InChIKey is SZXJDPNSPZQMFF-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO5/c1-5-6-7-17-12(16)13-10(9(4)14)11(15)18-8(2)3/h8-10,14H,5-7H2,1-4H3,(H,13,16)/t9-,10?/m0/s1.
What are the key properties of propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate?
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate has a molecular weight of 261.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate is sourced from PubChem (CID 87984973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).