(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid

C31H37NO5 — CID 71002744

IUPAC(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CCCO)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-30(2,3)37-29(36)23(14-13-21-33)22-27(28(34)35)32-31(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,23,27,32-33H,13-14,21-22H2,1-3H3,(H,34,35)/t23-,27-/m0/s1
InChIKeyLXBYGJAZQQRKTC-HOFKKMOUSA-N
MW503.64 g/mol
LogP5.14
Rot. Bonds12

About (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid

(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid (PubChem CID 71002744) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid.

Molecular Properties

Compound Name(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
PubChem CID71002744
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CCCO)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-30(2,3)37-29(36)23(14-13-21-33)22-27(28(34)35)32-31(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,23,27,32-33H,13-14,21-22H2,1-3H3,(H,34,35)/t23-,27-/m0/s1
InChIKeyLXBYGJAZQQRKTC-HOFKKMOUSA-N
XLogP5.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid?
The IUPAC name of (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid (CID 71002744) is (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid.
What is the SMILES notation for (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid?
The canonical SMILES for (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid is CC(C)(C)OC(=O)[C@@H](CCCO)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid?
The InChIKey is LXBYGJAZQQRKTC-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H37NO5/c1-30(2,3)37-29(36)23(14-13-21-33)22-27(28(34)35)32-31(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,23,27,32-33H,13-14,21-22H2,1-3H3,(H,34,35)/t23-,27-/m0/s1.
What are the key properties of (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid?
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid has a molecular weight of 503.64 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid is sourced from PubChem (CID 71002744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).