(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid

C8H13NO5 — CID 103845923

IUPAC(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-5-14-8(13)9-6(3-4-10)7(11)12/h2,6,10H,1,3-5H2,(H,9,13)(H,11,12)/t6-/m0/s1
InChIKeyDTROXKKHUNXMCS-LURJTMIESA-N
MW203.19 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid

(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 103845923) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID103845923
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-5-14-8(13)9-6(3-4-10)7(11)12/h2,6,10H,1,3-5H2,(H,9,13)(H,11,12)/t6-/m0/s1
InChIKeyDTROXKKHUNXMCS-LURJTMIESA-N
XLogP-0.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61243888
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
(2S)-2-(pent-4-enoxycarbonylamino)pentanoic acid
CID 59617618
(2S)-2-hydrazinyl-4-hydroxybutanoic acid
CID 150765964
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 175971528
(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107822149

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 103845923) is (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is DTROXKKHUNXMCS-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO5/c1-2-5-14-8(13)9-6(3-4-10)7(11)12/h2,6,10H,1,3-5H2,(H,9,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid?
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103845923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).