(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid

C21H29NO7 — CID 154009014

IUPAC(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)[C@@H](C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-13(2)17(19(26)29-21(3,4)5)16(23)11-15(18(24)25)22-20(27)28-12-14-9-7-6-8-10-14/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,27)(H,24,25)/t15?,17-/m0/s1
InChIKeyHGFMUQWFQPAKAD-LWKPJOBUSA-N
MW407.46 g/mol
LogP2.94
Rot. Bonds9

About (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid

(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 154009014) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID154009014
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)[C@@H](C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-13(2)17(19(26)29-21(3,4)5)16(23)11-15(18(24)25)22-20(27)28-12-14-9-7-6-8-10-14/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,27)(H,24,25)/t15?,17-/m0/s1
InChIKeyHGFMUQWFQPAKAD-LWKPJOBUSA-N
XLogP2.94
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028

Frequently Asked Questions

What is the IUPAC name of (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid (CID 154009014) is (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid is CC(C)[C@@H](C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is HGFMUQWFQPAKAD-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H29NO7/c1-13(2)17(19(26)29-21(3,4)5)16(23)11-15(18(24)25)22-20(27)28-12-14-9-7-6-8-10-14/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,27)(H,24,25)/t15?,17-/m0/s1.
What are the key properties of (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 407.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 154009014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).