(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

C15H19N5O5 — CID 21069718

IUPAC(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCn1nnc(CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C15H19N5O5/c1-24-10-20-18-13(17-19-20)8-7-12(14(21)22)16-15(23)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,23)(H,21,22)/t12-/m0/s1
InChIKeyOFOQDULGYHGQHE-LBPRGKRZSA-N
MW349.35 g/mol
LogP0.59
Rot. Bonds9

About (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 21069718) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID21069718
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCn1nnc(CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C15H19N5O5/c1-24-10-20-18-13(17-19-20)8-7-12(14(21)22)16-15(23)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,23)(H,21,22)/t12-/m0/s1
InChIKeyOFOQDULGYHGQHE-LBPRGKRZSA-N
XLogP0.59
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 10623915
methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
CID 139752997
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 21069718) is (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is COCn1nnc(CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is OFOQDULGYHGQHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5O5/c1-24-10-20-18-13(17-19-20)8-7-12(14(21)22)16-15(23)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 349.35 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 21069718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).