(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid

C13H24N2O5 — CID 178200147

IUPAC(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-8(15-12(19)20-13(3,4)5)6-10(16)14-9(2)7-11(17)18/h8-9H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9-/m0/s1
InChIKeyINIMBHHUPIONNX-IUCAKERBSA-N
MW288.34 g/mol
LogP1.27
Rot. Bonds6

About (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid

(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid (PubChem CID 178200147) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
PubChem CID178200147
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-8(15-12(19)20-13(3,4)5)6-10(16)14-9(2)7-11(17)18/h8-9H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9-/m0/s1
InChIKeyINIMBHHUPIONNX-IUCAKERBSA-N
XLogP1.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
CID 94527750
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid (CID 178200147) is (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid?
The InChIKey is INIMBHHUPIONNX-IUCAKERBSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(15-12(19)20-13(3,4)5)6-10(16)14-9(2)7-11(17)18/h8-9H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid?
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 178200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).