(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid

C11H19NO5 — CID 146471608

IUPAC(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)N[C@@H](COC[C@H](C)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-3-4-5-10(14)12-9(11(15)16)7-17-6-8(2)13/h3,8-9,13H,1,4-7H2,2H3,(H,12,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyNZWWTFSHMMYVGD-IUCAKERBSA-N
MW245.27 g/mol
LogP-0.08
Rot. Bonds9

About (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid

(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid (PubChem CID 146471608) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
PubChem CID146471608
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)N[C@@H](COC[C@H](C)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-3-4-5-10(14)12-9(11(15)16)7-17-6-8(2)13/h3,8-9,13H,1,4-7H2,2H3,(H,12,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyNZWWTFSHMMYVGD-IUCAKERBSA-N
XLogP-0.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.08
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

(2R)-2-acetamido-3-but-3-enoxypropanoic acid
CID 46900123
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
3-(pent-4-enoylamino)butanoic acid
CID 62683470
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
N-[(2R)-2-hydroxypropyl]pent-4-enamide
CID 83031292
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
(2S)-3-hydroxy-2-(undec-10-enoylamino)propanoic acid
CID 10683528
[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
CID 134886921
[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
CID 101078959

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid (CID 146471608) is (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid is C=CCCC(=O)N[C@@H](COC[C@H](C)O)C(=O)O.
What is the InChIKey of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid?
The InChIKey is NZWWTFSHMMYVGD-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-3-4-5-10(14)12-9(11(15)16)7-17-6-8(2)13/h3,8-9,13H,1,4-7H2,2H3,(H,12,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid?
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid has a molecular weight of 245.27 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid is sourced from PubChem (CID 146471608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).