(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H20N4O4 — CID 104869330

IUPAC(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(O)CCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O4/c1-8(17)3-4-16(2)12(20)15-10(11(18)19)5-9-6-13-7-14-9/h6-8,10,17H,3-5H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m0/s1
InChIKeyJZIFRSBZPFDBKH-HTLJXXAVSA-N
MW284.32 g/mol
LogP-0.18
Rot. Bonds7

About (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104869330) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104869330
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(O)CCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O4/c1-8(17)3-4-16(2)12(20)15-10(11(18)19)5-9-6-13-7-14-9/h6-8,10,17H,3-5H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m0/s1
InChIKeyJZIFRSBZPFDBKH-HTLJXXAVSA-N
XLogP-0.18
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
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CID 104895272
(2R)-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895116
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 104895210
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 104895220
2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209566
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104869330) is (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)CCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is JZIFRSBZPFDBKH-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-8(17)3-4-16(2)12(20)15-10(11(18)19)5-9-6-13-7-14-9/h6-8,10,17H,3-5H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 284.32 g/mol, XLogP of -0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104869330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).